MMsINC Database Search


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MMsINC code: MMs00188017

Type: Neutral
Formula: C₁₈H₂₆N₂O₅

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C18H26N2O5/c1-4-23-15-8-7-14(13-16(15)24-5-2)17(21)19-9-11-20(12-10-19)18(22)25-6-3/h7-8,13H,4-6,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5796 kcal/mol

Physical Properties
Molecular Weight: 350.415 g/mol	logS: -2.79965	SlogP: 2.3983	Reactive groups: 0

Topological Properties
Globularity: 0.0955364	Sterimol/B1: 2.51875	Sterimol/B2: 4.08034	Sterimol/B3: 4.3447
Sterimol/B4: 9.01299	Sterimol/L: 16.9355

Surface and Volume Properties
Accessible surface: 665.974	Positive charged surface: 505.58	Negative charged surface: 160.393	Volume: 344
Hydrophobic surface: 512.666	Hydrophilic surface: 153.308

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.